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BeCu2

Alexandria ALEX

Alex-ID: agm010177690 · Space group: C2/m (#12)

Basic Information

Formula
BeCu2
Alex-ID
agm010177690
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
63.59
ų
Cell a
4.6619
Å
Cell b
4.6619
Å
Cell c
6.4797
Å
α angle
59.62
°
β angle
59.62
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu2
Be
2.00 · 33.3%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-24.0416
eV
Raw total energy
-24.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2307
eV
DOS at Fermi level
1.5038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_910_spg2

Decomposition

Be2Cu Cu

Computed at

2024-03-10 02:37:03.878671

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010177690).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010177690
data_agm010177690
_cell_length_a     4.66190
_cell_length_b     4.66190
_cell_length_c     6.47968
_cell_angle_alpha  59.62100
_cell_angle_beta   59.62100
_cell_angle_gamma  32.07248
_cell_volume       63.58757
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.37058 0.37058 0.66946 1.00000
  Be2 Be 0.62942 0.62942 0.33054 1.00000
  Cu1 Cu 0.89641 0.89641 0.35080 1.00000
  Cu2 Cu 0.64648 0.64648 0.96355 1.00000
  Cu3 Cu 0.35352 0.35352 0.03645 1.00000
  Cu4 Cu 0.10359 0.10359 0.64920 1.00000
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